2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid

C26H25NO6S — CID 15463516

IUPAC2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCNS(=O)(=O)CC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C26H25NO6S/c28-25(29)17-32-24-13-7-12-22-21(16-33-26(22)24)14-15-27-34(30,31)18-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,16,23,27H,14-15,17-18H2,(H,28,29)
InChIKeyTYXZJJJIJGGHGT-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.19
Rot. Bonds11

About 2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid

2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid (PubChem CID 15463516) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
PubChem CID15463516
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Name2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCNS(=O)(=O)CC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C26H25NO6S/c28-25(29)17-32-24-13-7-12-22-21(16-33-26(22)24)14-15-27-34(30,31)18-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,16,23,27H,14-15,17-18H2,(H,28,29)
InChIKeyTYXZJJJIJGGHGT-UHFFFAOYSA-N
XLogP4.19
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid (CID 15463516) is 2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid is O=C(O)COc1cccc2c(CCNS(=O)(=O)CC(c3ccccc3)c3ccccc3)coc12.
What is the InChIKey of 2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid?
The InChIKey is TYXZJJJIJGGHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S/c28-25(29)17-32-24-13-7-12-22-21(16-33-26(22)24)14-15-27-34(30,31)18-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,16,23,27H,14-15,17-18H2,(H,28,29).
What are the key properties of 2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid?
2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid has a molecular weight of 479.55 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid is sourced from PubChem (CID 15463516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).